Mrv0541 02241221272D          

 49 45  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0189   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8403   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.1051   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9630   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3919   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1064   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2498   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6788   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3932   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  CHG  4   1   3   2  -1  18  -1  34  -1
M  END
> <DATABASE_ID>
FDB008926

> <DATABASE_NAME>
foodb

> <SMILES>
[Al+3].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C14H28O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/q;;;+3/p-3

> <INCHI_KEY>
HSMXEPWDIJUMSS-UHFFFAOYSA-K

> <FORMULA>
C42H81AlO6

> <MOLECULAR_WEIGHT>
709.0705

> <EXACT_MASS>
708.584853765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.62147968814441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tritetradecanoate

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
78.7187

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trimyristate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008926

> <GENERIC_NAME>
Aluminum myristate

$$$$